Room-Temperature Solid-State Transformation of Na₄ SnS₄  ⋅ 14H₂ O into Na₄ Sn₂ S₆  ⋅ 5H₂ O: An Unusual Epitaxial Reaction Including Bond Formation, Mass Transport, and Ionic Conductivity.

ABSTRACT: A highly unusual solid-state epitaxy-induced phase transformation of Na₄ SnS₄  ⋅ 14H₂ O (I) into Na₄ Sn₂ S₆  ⋅ 5H₂ O (II) occurs at room temperature. Ab initio molecular dynamics (AIMD) simulations indicate an internal acid-base reaction to form [SnS₃ SH]^3- which condensates to [Sn₂ S₆ ]^4- . The reaction involves a complex sequence of O-H bond cleavage, S^2- protonation, Sn-S bond formation and diffusion of various species while preserving the crystal morphology. In situ Raman and IR spectroscopy evidence the formation of [Sn₂ S₆ ]^4- . DFT calculations allowed assignment of all bands appearing during the transformatio

SUBMITTER: Benkada A 

PROVIDER: S-EPMC10099607 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature